4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide

• ChemBase编号: 792670
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(N1[C@H]2C[C@@H](C1)NC2)c1ccc(C(=O)NCc2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1ccc(cc1)S(=O)(=O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C18H21N3O4S/c1-12-2-5-16(25-12)10-20-18(22)13-3-6-17(7-4-13)26(23,24)21-11-14-8-15(21)9-19-14/h2-7,14-15,19H,8-11H2,1H3,(H,20,22)/t14-,15-/m0/s1
• InChIKey: RZJLNHFETNLCQA-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
• IUPAC传统名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
• 别名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylsulfonyl]-N-[(5-methyl-2-furyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.773623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4966571
• LogD (pH = 7.4): -1.0509611
• Log P: 0.5572667
• 摩尔折射率: 97.1298 cm^3
• 极化性: 37.828808 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.44
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4